Information card for entry 4340804

Structure parameters

• Formula: C60 H60 B2 F8 Fe N20
• Calculated formula: C60 H60 B2 F8 Fe N20
• SMILES: [B](F)(F)(F)[F-].[N]12(Cc3cn(Cc4ccccc4)n[n]3[Fe]342([n]2c(C1)cn(Cc1ccccc1)n2)[N](Cc1cn(Cc2ccccc2)n[n]31)(Cc1cn(Cc2ccccc2)n[n]41)Cc1cn(Cc2ccccc2)nn1)Cc1cn(nn1)Cc1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Spin Crossover in Fe(II) and Co(II) Complexes with the Same Click-Derived Tripodal Ligand.
• Authors of publication: Schweinfurth, David; Demeshko, Serhiy; Hohloch, Stephan; Steinmetz, Marc; Brandenburg, Jan Gerit; Dechert, Sebastian; Meyer, Franc; Grimme, Stefan; Sarkar, Biprajit
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 8203 - 8212
• a: 10.1286 ± 0.0011 Å
• b: 11.1441 ± 0.001 Å
• c: 13.92 ± 0.0016 Å
• α: 94.35 ± 0.008°
• β: 104.933 ± 0.008°
• γ: 94.588 ± 0.008°
• Cell volume: 1505.7 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No